1-(tert-ブトキシカルボニル)-3-ピペリジンカルボン酸メチル

1-tert-Butyl 3-methyl piperidine-1,3-dicarboxylate

HCID 23590652

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 148763-41-1
標準SMILES: COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIKey: LYYJQMCPEHXOEW-UHFFFAOYSA-N
分子式: C12H21NO4
平均分子量: 243.3 g/mol
単同位体質量: 243.14705815

名称と識別子

優先名称: 1-tert-Butyl 3-methyl piperidine-1,3-dicarboxylate
IUPAC: 1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate
現地名: 1-(tert-ブトキシカルボニル)-3-ピペリジンカルボン酸メチル
英語名: Methyl N-Boc-piperidine-3-carboxylate
分子式: C12H21NO4
分子量: 243.3

名称と別名

148763-41-11-tert-butyl 3-methyl piperidine-1,3-dicarboxylateDTXSID70635101RefChem:235344DTXCID50585852854-188-1Methyl N-Boc-piperidine-3-carboxylateMFCD067959261,3-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-methyl esterMethyl 1-Boc-3-piperidinecarboxylate1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate1-Boc-3-piperidinecarboxylic Acid Methyl Ester

名称をさらに表示

1-(tert-ブトキシカルボニル)-3-ピペリジンカルボン酸メチル1-Boc-3-ピペリジンカルボン酸メチルピペリジン-1,3-ジカルボン酸3-メチル1-tert-ブチルN-BOC-ピペリジン-3-カルボン酸メチルMETHYL N-BOC-NIPECOTATEN-Boc- Piperidine-3-carboxylateN-Boc-piperidine-3-carboxylate MethylTERT-BUTYL METHYL PIPERIDINE-1,3-DICARBOXYLATEN-Boc-3-piperidinecarboxylic acid methyl esterN-Boc-piperidine-3-carboxylic acid Methyl esterREF DUPL: Methyl N-Boc-piperidine-3-carboxylate

N-Boc-nipecotic acid methyl ester(R)-1-Boc-piperidine-3-carboxylic acid methyl ester(S)-1-Boc-piperidine-3-carboxylic acid methyl esterMethyl 1-(tert-Butoxycarbonyl)-3-piperidinecarboxylateN-Boc-Piperidine-3-carboxylate1-(tert-Butoxycarbonyl)-3-piperidinecarboxylic Acid Methyl EsterMethylN-Boc-piperidine-3-carboxylateO1-tert-butyl O3-methyl piperidine-1,3-dicarboxylate

データベース識別子

CAS: 148763-41-1
PubChem CID: 23590652
DTXSID: DTXSID70635101
EC Number: 854-188-1
Nikkaji: J2.445.463K

物性

構造計算による物性

XLogP: 1.5
極性表面積: 55.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 295

物理化学的性質

融点: 47 to · 47.0 to 51.0 °C
沸点: 307.4 · 307.4±35.0 °C(Predicted)
比重(密度): 1.094 · 1.094±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to crystal
酸解離定数(Pka): -2.48 · -2.48±0.40(Predicted)
色: White to Light yellow
InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4/h9H,5-8H2,1-4H3
InChIKey: LYYJQMCPEHXOEW-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(C(OC)=O)C1

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.